2,5,6-trimethyl-1H-indole-4,7-dione

C11H11NO2 — CID 130013244

IUPAC2,5,6-trimethyl-1H-indole-4,7-dione
SMILESCC1=C(C)C(=O)c2[nH]c(C)cc2C1=O
InChIInChI=1S/C11H11NO2/c1-5-4-8-9(12-5)11(14)7(3)6(2)10(8)13/h4,12H,1-3H3
InChIKeyPLDWLDNSBULGLD-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.04
Rot. Bonds

About 2,5,6-trimethyl-1H-indole-4,7-dione

2,5,6-trimethyl-1H-indole-4,7-dione (PubChem CID 130013244) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2,5,6-trimethyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name2,5,6-trimethyl-1H-indole-4,7-dione
PubChem CID130013244
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2,5,6-trimethyl-1H-indole-4,7-dione
SMILESCC1=C(C)C(=O)c2[nH]c(C)cc2C1=O
InChIInChI=1S/C11H11NO2/c1-5-4-8-9(12-5)11(14)7(3)6(2)10(8)13/h4,12H,1-3H3
InChIKeyPLDWLDNSBULGLD-UHFFFAOYSA-N
XLogP2.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-1H-indole-4,7-dione?
The IUPAC name of 2,5,6-trimethyl-1H-indole-4,7-dione (CID 130013244) is 2,5,6-trimethyl-1H-indole-4,7-dione.
What is the SMILES notation for 2,5,6-trimethyl-1H-indole-4,7-dione?
The canonical SMILES for 2,5,6-trimethyl-1H-indole-4,7-dione is CC1=C(C)C(=O)c2[nH]c(C)cc2C1=O.
What is the InChIKey of 2,5,6-trimethyl-1H-indole-4,7-dione?
The InChIKey is PLDWLDNSBULGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-5-4-8-9(12-5)11(14)7(3)6(2)10(8)13/h4,12H,1-3H3.
What are the key properties of 2,5,6-trimethyl-1H-indole-4,7-dione?
2,5,6-trimethyl-1H-indole-4,7-dione has a molecular weight of 189.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-1H-indole-4,7-dione is sourced from PubChem (CID 130013244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).